6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C24H24FN5O2 — CID 78227757

IUPAC6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCCC1NNC2OC(N)=C(C#N)C3(C(=O)N(Cc4cccc(F)c4)c4ccccc43)C12
InChIInChI=1S/C24H24FN5O2/c1-2-6-18-20-22(29-28-18)32-21(27)17(12-26)24(20)16-9-3-4-10-19(16)30(23(24)31)13-14-7-5-8-15(25)11-14/h3-5,7-11,18,20,22,28-29H,2,6,13,27H2,1H3
InChIKeyIRLOZFSINIMSMN-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.55
Rot. Bonds4

About 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 78227757) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID78227757
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCCC1NNC2OC(N)=C(C#N)C3(C(=O)N(Cc4cccc(F)c4)c4ccccc43)C12
InChIInChI=1S/C24H24FN5O2/c1-2-6-18-20-22(29-28-18)32-21(27)17(12-26)24(20)16-9-3-4-10-19(16)30(23(24)31)13-14-7-5-8-15(25)11-14/h3-5,7-11,18,20,22,28-29H,2,6,13,27H2,1H3
InChIKeyIRLOZFSINIMSMN-UHFFFAOYSA-N
XLogP2.55
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 78227757) is 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is CCCC1NNC2OC(N)=C(C#N)C3(C(=O)N(Cc4cccc(F)c4)c4ccccc43)C12.
What is the InChIKey of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is IRLOZFSINIMSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-2-6-18-20-22(29-28-18)32-21(27)17(12-26)24(20)16-9-3-4-10-19(16)30(23(24)31)13-14-7-5-8-15(25)11-14/h3-5,7-11,18,20,22,28-29H,2,6,13,27H2,1H3.
What are the key properties of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 433.49 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 78227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).